DOI: 10.1039/A804260H
(Paper)
J. Chem. Soc., Faraday Trans., 1998, 94, 2653-2661
Molecular-orbital and empirical-potential descriptions of CaCO3
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Dennis J. Thackeray and Paul D. Siders
Abstract
The molecular-orbital picture of bonding in the calcium carbonate monomer is reviewed. Energies and geometries predicted by empirical potentials are compared to results of molecular-orbital calculations. An empirical potential is presented that allows charge redistribution and bonding changes within the carbonate ion in response to the position of calcium.